[CPMD-list] visualization of orbitals

[Ari.P.Seitsonen at iki.fi]

Dear Christian,

  Sorry, there's still a bug in the plotting of wavefunctions (bands
with negative indices), even in v3.5.3: Please change in rhopri.F

----------------------------------------------------------------------

      IF(NUMPR.GE.1) THEN
        DO IS=1,NLSD
          DO II=1,NUMPR
            ISPST=MWFN(II)

 ...

              ELSE
C..Store directly the wavefunction
                IF(TKPNT) THEN 
                  WRITE(6,*) 
     &  '!!!! WRITING OUT COMPLEX WAVFUNCTIONS (I.E. KPOINTS) NOT'
     &  ,'IMPLEMENTED'
                  GOTO 100 
                ELSE
                  DO IG=1,NGWK
                    VTEMP(IG) = C0(IG,I,1)   <<<<<<<<<<<<<<<<
                  ENDDO
                ENDIF
              ENDIF

  ...

            ENDDO   ! IK 
          ENDDO     ! II
        ENDDO       ! IS
      ENDIF
 100  CONTINUE 

----------------------------------------------------------------------

on the line marked the reference to C0(IG,I,1) into C0(IG,-ISPST,1).
Sigh, also this part wouldn't work with LSD and negative values for
the MWFN().

    Greetings,

       apsi

-- 
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 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
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